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Title: Driven similarity renormalization group: Third-order multireference perturbation theory

Abstract

Here, a third-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT3) approach is presented. The DSRG-MRPT3 method has several appealing features: (a) it is intruder free, (b) it is size consistent, (c) it leads to a non-iterative algorithm with O(N6) scaling, and (d) it includes reference relaxation effects. The DSRG-MRPT3 scheme is benchmarked on the potential energy curves of F2, H2O2, C2H6, and N2 along the F–F, O–O, C–C, and N–N bond dissociation coordinates, respectively. The nonparallelism errors of DSRG-MRPT3 are consistent with those of complete active space third-order perturbation theory and multireference configuration interaction with singles and doubles and show significant improvements over those obtained from DSRG second-order multireference perturbation theory. Our efficient implementation of the DSRG-MRPT3 based on factorized electron repulsion integrals enables studies of medium-sized open-shell organic compounds. This point is demonstrated with computations of the singlet-triplet splitting (ΔST = ET–ES) of 9,10-anthracyne. At the DSRG-MRPT3 level of theory, our best estimate of the adiabatic ΔST is 3.9 kcal mol–1, a value that is within 0.1 kcal mol–1 from multireference coupled cluster results.

Authors:
ORCiD logo [1]; ORCiD logo [1]
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  1. Emory Univ., Atlanta, GA (United States)
Publication Date:
Research Org.:
Emory Univ., Atlanta, GA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1351290
Grant/Contract Number:  
SC0016004
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 146; Journal Issue: 12; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; driven similarity renormalization group; multireference theories; perturbation theory

Citation Formats

Li, Chenyang, and Evangelista, Francesco A. Driven similarity renormalization group: Third-order multireference perturbation theory. United States: N. p., 2017. Web. doi:10.1063/1.4979016.
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Li, Chenyang, & Evangelista, Francesco A. Driven similarity renormalization group: Third-order multireference perturbation theory. United States. https://doi.org/10.1063/1.4979016
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Li, Chenyang, and Evangelista, Francesco A. Tue . "Driven similarity renormalization group: Third-order multireference perturbation theory". United States. https://doi.org/10.1063/1.4979016. https://www.osti.gov/servlets/purl/1351290.
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@article{osti_1351290,
title = {Driven similarity renormalization group: Third-order multireference perturbation theory},
author = {Li, Chenyang and Evangelista, Francesco A.},
abstractNote = {Here, a third-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT3) approach is presented. The DSRG-MRPT3 method has several appealing features: (a) it is intruder free, (b) it is size consistent, (c) it leads to a non-iterative algorithm with O(N6) scaling, and (d) it includes reference relaxation effects. The DSRG-MRPT3 scheme is benchmarked on the potential energy curves of F2, H2O2, C2H6, and N2 along the F–F, O–O, C–C, and N–N bond dissociation coordinates, respectively. The nonparallelism errors of DSRG-MRPT3 are consistent with those of complete active space third-order perturbation theory and multireference configuration interaction with singles and doubles and show significant improvements over those obtained from DSRG second-order multireference perturbation theory. Our efficient implementation of the DSRG-MRPT3 based on factorized electron repulsion integrals enables studies of medium-sized open-shell organic compounds. This point is demonstrated with computations of the singlet-triplet splitting (ΔST = ET–ES) of 9,10-anthracyne. At the DSRG-MRPT3 level of theory, our best estimate of the adiabatic ΔST is 3.9 kcal mol–1, a value that is within 0.1 kcal mol–1 from multireference coupled cluster results.},
doi = {10.1063/1.4979016},
journal = {Journal of Chemical Physics},
number = 12,
volume = 146,
place = {United States},
year = {Tue Mar 28 00:00:00 EDT 2017},
month = {Tue Mar 28 00:00:00 EDT 2017}
}
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Works referenced in this record:

Reduced scaling in electronic structure calculations using Cholesky decompositions
journal, June 2003

  • Koch, Henrik; Sánchez de Merás, Alfredo; Pedersen, Thomas Bondo
  • The Journal of Chemical Physics, Vol. 118, Issue 21
  • DOI: 10.1063/1.1578621

Coupled-cluster method in Fock space. II. Brueckner-Hartree-Fock method
journal, August 1985

Multiconfigurational perturbation theory with level shift — the Cr2 potential revisited
journal, October 1995

An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory
journal, May 2016

  • Hannon, Kevin P.; Li, Chenyang; Evangelista, Francesco A.
  • The Journal of Chemical Physics, Vol. 144, Issue 20
  • DOI: 10.1063/1.4951684

The size consistency of multi-reference Møller–Plesset perturbation theory
journal, February 1998

  • Van Dam, Huub J. J.; Van Lenthe, Joop H.; Pulay, Peter
  • Molecular Physics, Vol. 93, Issue 3
  • DOI: 10.1080/002689798169122

Molecular Electronic-Structure Theory
book, August 2000

Combined coupled-cluster and many-body perturbation theories
journal, January 2004

  • Hirata, So; Fan, Peng-Dong; Auer, Alexander A.
  • The Journal of Chemical Physics, Vol. 121, Issue 24
  • DOI: 10.1063/1.1814932

Full implementation and benchmark studies of Mukherjee’s state-specific multireference coupled-cluster ansatz
journal, February 2010

  • Das, Sanghamitra; Mukherjee, Debashis; Kállay, Mihály
  • The Journal of Chemical Physics, Vol. 132, Issue 7
  • DOI: 10.1063/1.3310288

Two new unitary-invariant and size-consistent perturbation theoretical approaches to the electron correlation energy
journal, September 2006

Quasidegenerate perturbation theories. A canonical van Vleck formalism and its relationship to other approaches
journal, December 1980

  • Shavitt, Isaiah; Redmon, Lynn T.
  • The Journal of Chemical Physics, Vol. 73, Issue 11
  • DOI: 10.1063/1.440050

Application of Hilbert-space coupled-cluster theory to simple ( H 2 ) 2 model systems: Planar models
journal, April 1993

Third-order generalized Van Vleck perturbation theory variant of multireference perturbation theory for electron correlation
journal, January 2009

  • Khait, Yuriy G.; Jiang, Wanyi; Hoffmann, Mark R.
  • International Journal of Quantum Chemistry, Vol. 109, Issue 9
  • DOI: 10.1002/qua.22008

In-Medium Similarity Renormalization Group For Nuclei
journal, June 2011

Quantum chemistry in Fock space. II. Effective Hamiltonians in Fock space
journal, November 1983

  • Kutzelnigg, Werner; Koch, Sigurd
  • The Journal of Chemical Physics, Vol. 79, Issue 9
  • DOI: 10.1063/1.446313

Multireference second-order perturbation theory: How size consistent is “almost size consistent”
journal, January 2005

  • Rintelman, Jamie M.; Adamovic, Ivana; Varganov, Sergey
  • The Journal of Chemical Physics, Vol. 122, Issue 4
  • DOI: 10.1063/1.1817891

Towards numerically robust multireference theories: The driven similarity renormalization group truncated to one- and two-body operators
journal, April 2016

  • Li, Chenyang; Evangelista, Francesco A.
  • The Journal of Chemical Physics, Vol. 144, Issue 16
  • DOI: 10.1063/1.4947218

Complete set of solutions of multireference coupled-cluster equations: The state-universal formalism
journal, April 2000

An efficient internally contracted multiconfiguration–reference configuration interaction method
journal, November 1988

  • Werner, Hans‐Joachim; Knowles, Peter J.
  • The Journal of Chemical Physics, Vol. 89, Issue 9
  • DOI: 10.1063/1.455556

A new internally contracted multi-reference configuration interaction method
journal, August 2011

  • Shamasundar, K. R.; Knizia, Gerald; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 135, Issue 5
  • DOI: 10.1063/1.3609809

A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
journal, September 2004

Multireference equation-of-motion coupled cluster theory
journal, November 2012

  • Datta, Dipayan; Nooijen, Marcel
  • The Journal of Chemical Physics, Vol. 137, Issue 20
  • DOI: 10.1063/1.4766361

A second order multiconfiguration SCF procedure with optimum convergence
journal, June 1985

  • Werner, Hans‐Joachim; Knowles, Peter J.
  • The Journal of Chemical Physics, Vol. 82, Issue 11
  • DOI: 10.1063/1.448627

Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t 1 -Transformed Hamiltonian
journal, May 2013

  • DePrince, A. Eugene; Sherrill, C. David
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 6
  • DOI: 10.1021/ct400250u

Simultaneous calculation of several interacting electronic states by generalized Van Vleck perturbation theory
journal, July 1981

  • Kirtman, Bernard
  • The Journal of Chemical Physics, Vol. 75, Issue 2
  • DOI: 10.1063/1.442123

Configuration interaction calculations on the nitrogen molecule
journal, January 1974

  • Langhoff, Stephen R.; Davidson, Ernest R.
  • International Journal of Quantum Chemistry, Vol. 8, Issue 1
  • DOI: 10.1002/qua.560080106

Qualitative intruder-state problems in effective Hamiltonian theory and their solution through intermediate Hamiltonians
journal, June 1987

Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model
journal, September 1982

Third-order multireference perturbation theory The CASPT3 method
journal, October 1996

An efficient method for the evaluation of coupling coefficients in configuration interaction calculations
journal, April 1988

Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules
journal, October 1981

Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group
journal, November 2014

  • Kurashige, Yuki; Chalupský, Jakub; Lan, Tran Nguyen
  • The Journal of Chemical Physics, Vol. 141, Issue 17
  • DOI: 10.1063/1.4900878

Applications of level shift corrected perturbation theory in electronic spectroscopy
journal, December 1996

  • Roos, Björn O.; Andersson, Kerstin; Fülscher, Markus P.
  • Journal of Molecular Structure: THEOCHEM, Vol. 388
  • DOI: 10.1016/s0166-1280(96)80039-x

Coupled-cluster method in Fock space. I. General formalism
journal, August 1985

A sequential transformation approach to the internally contracted multireference coupled cluster method
journal, May 2012

  • Evangelista, Francesco A.; Hanauer, Matthias; Köhn, Andreas
  • The Journal of Chemical Physics, Vol. 136, Issue 20
  • DOI: 10.1063/1.4718704

A driven similarity renormalization group approach to quantum many-body problems
journal, August 2014

  • Evangelista, Francesco A.
  • The Journal of Chemical Physics, Vol. 141, Issue 5
  • DOI: 10.1063/1.4890660

Normal order and extended Wick theorem for a multiconfiguration reference wave function
journal, July 1997

  • Kutzelnigg, Werner; Mukherjee, Debashis
  • The Journal of Chemical Physics, Vol. 107, Issue 2
  • DOI: 10.1063/1.474405

Multireference Driven Similarity Renormalization Group: A Second-Order Perturbative Analysis
journal, April 2015

  • Li, Chenyang; Evangelista, Francesco A.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 5
  • DOI: 10.1021/acs.jctc.5b00134

Molecular Applications of a Size-Consistent State-Specific Multireference Perturbation Theory with Relaxed Model-Space Coefficients
journal, March 1999

  • Sinha Mahapatra, Uttam; Datta, Barnali; Mukherjee, Debashis
  • The Journal of Physical Chemistry A, Vol. 103, Issue 12
  • DOI: 10.1021/jp9832995

A state-specific multi-reference coupled cluster formalism with molecular applications
journal, May 1998

Multiconfiguration perturbation theory: Size consistency at second order
journal, March 2005

  • Szabados, Ágnes; Rolik, Zoltán; Tóth, Gábor
  • The Journal of Chemical Physics, Vol. 122, Issue 11
  • DOI: 10.1063/1.1862235

General spin adaptation of open‐shell coupled cluster theory
journal, February 1996

  • Nooijen, Marcel; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 104, Issue 7
  • DOI: 10.1063/1.471010

Quantum chemistry in Fock space. III. Particle‐hole formalism
journal, January 1984

  • Kutzelnigg, Werner
  • The Journal of Chemical Physics, Vol. 80, Issue 2
  • DOI: 10.1063/1.446736

Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule
journal, June 2007

A state-specific multi-reference coupled cluster formalism with molecular applications
journal, May 1998

n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants
journal, November 2002

  • Angeli, Celestino; Cimiraglia, Renzo; Malrieu, Jean-Paul
  • The Journal of Chemical Physics, Vol. 117, Issue 20
  • DOI: 10.1063/1.1515317

Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods
journal, April 2016

  • Fosso-Tande, Jacob; Nguyen, Truong-Son; Gidofalvi, Gergely
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 5
  • DOI: 10.1021/acs.jctc.6b00190

A time-dependent formulation of multi-reference perturbation theory
journal, February 2016

  • Sokolov, Alexander Yu.; Chan, Garnet Kin-Lic
  • The Journal of Chemical Physics, Vol. 144, Issue 6
  • DOI: 10.1063/1.4941606

Intruder states in multireference perturbation theory: The ground state of manganese dimer
journal, February 2009

  • Camacho, Cristopher; Witek, Henryk A.; Yamamoto, Shigeyoshi
  • Journal of Computational Chemistry, Vol. 30, Issue 3
  • DOI: 10.1002/jcc.21074

A review of canonical transformation theory
journal, April 2010

  • Neuscamman, Eric; Yanai, Takeshi; Chan, Garnet Kin-Lic
  • International Reviews in Physical Chemistry, Vol. 29, Issue 2
  • DOI: 10.1080/01442351003620540

Reversible Bergman cyclization by atomic manipulation
journal, January 2016

  • Schuler, Bruno; Fatayer, Shadi; Mohn, Fabian
  • Nature Chemistry, Vol. 8, Issue 3
  • DOI: 10.1038/nchem.2438

Perturbative triples corrections in state-specific multireference coupled cluster theory
journal, February 2010

  • Evangelista, Francesco A.; Prochnow, Eric; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 132, Issue 7
  • DOI: 10.1063/1.3305335

Spinfree formulation of reduced density matrices, density cumulants and generalised normal ordering
journal, February 2010

  • Kutzelnigg, Werner; Shamasundar, K. R.; Mukherjee, Debashis
  • Molecular Physics, Vol. 108, Issue 3-4
  • DOI: 10.1080/00268970903547926

Generalized antisymmetric ordered products, generalized normal ordered products, ordered and ordinary cumulants and their use in many electron correlation problem
journal, January 2013

Simplifications in the generation and transformation of two-electron integrals in molecular calculations
journal, October 1977

  • Beebe, Nelson H. F.; Linderberg, Jan
  • International Journal of Quantum Chemistry, Vol. 12, Issue 4
  • DOI: 10.1002/qua.560120408

Consistent generalization of the Møller-Plesset partitioning to open-shell and multiconfigurational SCF reference states in many-body perturbation theory
journal, October 1987

High-order excitations in state-universal and state-specific multireference coupled cluster theories: Model systems
journal, October 2006

  • Evangelista, Francesco A.; Allen, Wesley D.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 125, Issue 15
  • DOI: 10.1063/1.2357923

Molpro: a general-purpose quantum chemistry program package: Molpro
journal, July 2011

  • Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
  • DOI: 10.1002/wcms.82

On some approximations in applications of X α theory
journal, October 1979

  • Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R.
  • The Journal of Chemical Physics, Vol. 71, Issue 8
  • DOI: 10.1063/1.438728

Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction
journal, May 2014

  • Parrish, Robert M.; Sherrill, C. David; Hohenstein, Edward G.
  • The Journal of Chemical Physics, Vol. 140, Issue 18
  • DOI: 10.1063/1.4876016

A coupled-cluster approach to the many-body perturbation theory for open-shell systems
journal, March 1978

  • Lindgren, Ingvar
  • International Journal of Quantum Chemistry, Vol. 14, Issue S12
  • DOI: 10.1002/qua.560140804

On the perturbation of multiconfiguration wave functions
journal, July 2003

  • Rolik, Zoltán; Szabados, Ágnes; Surján, Péter R.
  • The Journal of Chemical Physics, Vol. 119, Issue 4
  • DOI: 10.1063/1.1584424

Third-order generalized Van Vleck perturbation theory study of the ground and lowest excited states of C2
journal, October 2006

Cumulant decomposition of reduced density matrices, multireference normal ordering, and Wicks theorem: A spin-free approach
journal, November 2009

  • Shamasundar, K. R.
  • The Journal of Chemical Physics, Vol. 131, Issue 17
  • DOI: 10.1063/1.3256237

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

Cumulant expansion of the reduced density matrices
journal, February 1999

  • Kutzelnigg, Werner; Mukherjee, Debashis
  • The Journal of Chemical Physics, Vol. 110, Issue 6
  • DOI: 10.1063/1.478189

Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations
journal, May 2003

  • Werner, Hans-Joachim; Manby, Frederick R.; Knowles, Peter J.
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564816

Second‐order perturbation theory with a complete active space self‐consistent field reference function
journal, January 1992

  • Andersson, Kerstin; Malmqvist, Per‐Åke; Roos, Björn O.
  • The Journal of Chemical Physics, Vol. 96, Issue 2
  • DOI: 10.1063/1.462209

Introduction of n -electron valence states for multireference perturbation theory
journal, June 2001

  • Angeli, C.; Cimiraglia, R.; Evangelisti, S.
  • The Journal of Chemical Physics, Vol. 114, Issue 23
  • DOI: 10.1063/1.1361246

Coulombic potential energy integrals and approximations
journal, May 1973

  • Whitten, J. L.
  • The Journal of Chemical Physics, Vol. 58, Issue 10
  • DOI: 10.1063/1.1679012

Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods
journal, April 2009

  • Weigend, Florian; Kattannek, Marco; Ahlrichs, Reinhart
  • The Journal of Chemical Physics, Vol. 130, Issue 16
  • DOI: 10.1063/1.3116103

Meaning and magnitude of the reduced density matrix cumulants
journal, June 2012

Coupled-cluster method in Fock space. IV. Calculation of expectation values and transition moments
journal, March 1988

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of Co III (diiminato)(NPh)
journal, April 2008

  • Aquilante, Francesco; Malmqvist, Per-Åke; Pedersen, Thomas Bondo
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 5
  • DOI: 10.1021/ct700263h

Comparative study of multireference perturbative theories for ground and excited states
journal, November 2009

  • Hoffmann, Mark R.; Datta, Dipayan; Das, Sanghamitra
  • The Journal of Chemical Physics, Vol. 131, Issue 20
  • DOI: 10.1063/1.3265769

Psi4: an open-source ab initio electronic structure program : Psi4: an electronic structure program
journal, October 2011

  • Turney, Justin M.; Simmonett, Andrew C.; Parrish, Robert M.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4
  • DOI: 10.1002/wcms.93

Multireference perturbation configuration interaction V. Third-order energy contributions in the M�ller?Plesset and Epstein?Nesbet partitions
journal, May 2002

  • Angeli, Celestino; Cimiraglia, Renzo
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 107, Issue 5
  • DOI: 10.1007/s00214-002-0336-z

Canonical transformation theory from extended normal ordering
journal, September 2007

  • Yanai, Takeshi; Chan, Garnet Kin-Lic
  • The Journal of Chemical Physics, Vol. 127, Issue 10
  • DOI: 10.1063/1.2761870

Rethinking linearized coupled-cluster theory
journal, April 2009

  • Taube, Andrew G.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 130, Issue 14
  • DOI: 10.1063/1.3115467

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal, May 1980

Multireference perturbation theory for large restricted and selected active space reference wave functions
journal, April 2000

  • Celani, Paolo; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 112, Issue 13
  • DOI: 10.1063/1.481132

A study of cumulant approximations to n-electron valence multireference perturbation theory
journal, May 2009

  • Zgid, Dominika; Ghosh, Debashree; Neuscamman, Eric
  • The Journal of Chemical Physics, Vol. 130, Issue 19
  • DOI: 10.1063/1.3132922

A state-specific partially internally contracted multireference coupled cluster approach
journal, June 2011

  • Datta, Dipayan; Kong, Liguo; Nooijen, Marcel
  • The Journal of Chemical Physics, Vol. 134, Issue 21
  • DOI: 10.1063/1.3592494

Quantum chemistry in Fock space. I. The universal wave and energy operators
journal, September 1982

  • Kutzelnigg, Werner
  • The Journal of Chemical Physics, Vol. 77, Issue 6
  • DOI: 10.1063/1.444231

Canonical transformation theory for multireference problems
journal, May 2006

  • Yanai, Takeshi; Chan, Garnet Kin-Lic
  • The Journal of Chemical Physics, Vol. 124, Issue 19
  • DOI: 10.1063/1.2196410

A size-consistent state-specific multireference coupled cluster theory: Formal developments and molecular applications
journal, April 1999

  • Mahapatra, Uttam Sinha; Datta, Barnali; Mukherjee, Debashis
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478523

Development of a size-consistent state-specific multireference perturbation theory with relaxed model-space coefficients
journal, January 1999

Intruder state avoidance multireference Møller-Plesset perturbation theory: Multireference Møller-Plesset Perturbation Theory
journal, May 2002

  • Witek, Henryk A.; Choe, Yoong-Kee; Finley, James P.
  • Journal of Computational Chemistry, Vol. 23, Issue 10
  • DOI: 10.1002/jcc.10098

Selection of active spaces for multiconfigurational wavefunctions
journal, June 2015

  • Keller, Sebastian; Boguslawski, Katharina; Janowski, Tomasz
  • The Journal of Chemical Physics, Vol. 142, Issue 24
  • DOI: 10.1063/1.4922352

The In-Medium Similarity Renormalization Group: A novel ab initio method for nuclei
journal, March 2016

State-specific multireference perturbation theory: development and present status: State-specific multireference perturbation theory
journal, February 2016

  • Chattopadhyay, Sudip; Chaudhuri, Rajat K.; Mahapatra, Uttam Sinha
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 6, Issue 3
  • DOI: 10.1002/wcms.1248

An Introduction to Coupled Cluster Theory for Computational Chemists
book, January 2000

  • Crawford, T. Daniel; Schaefer, Henry F.; Lipkowitz, Kenny B.
  • Reviews in Computational Chemistry: Lipkowitz/Reviews
  • DOI: 10.1002/9780470125915.ch2

Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals
journal, January 2003

  • Schütz, Martin; Manby, Frederick R.
  • Phys. Chem. Chem. Phys., Vol. 5, Issue 16
  • DOI: 10.1039/b304550a

Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method
journal, October 2007

  • Bytautas, Laimutis; Nagata, Takeshi; Gordon, Mark S.
  • The Journal of Chemical Physics, Vol. 127, Issue 16
  • DOI: 10.1063/1.2800017

Third-order multireference perturbation theory: The n-electron valence state perturbation-theory approach
journal, February 2006

  • Angeli, Celestino; Bories, Benoît; Cavallini, Alex
  • The Journal of Chemical Physics, Vol. 124, Issue 5
  • DOI: 10.1063/1.2148946

Second-order perturbation theory with a CASSCF reference function
journal, July 1990

  • Andersson, Kerstin.; Malmqvist, Per Aake.; Roos, Bjoern O.
  • The Journal of Physical Chemistry, Vol. 94, Issue 14
  • DOI: 10.1021/j100377a012

Explication and revision of generalized Van Vleck perturbation theory for molecular electronic structure
journal, September 2002

  • Khait, Yuriy G.; Song, Jie; Hoffmann, Mark R.
  • The Journal of Chemical Physics, Vol. 117, Issue 9
  • DOI: 10.1063/1.1497642

Additional global internal contraction in variations of multireference equation of motion coupled cluster theory
journal, April 2013

  • Demel, Ondřej; Datta, Dipayan; Nooijen, Marcel
  • The Journal of Chemical Physics, Vol. 138, Issue 13
  • DOI: 10.1063/1.4796523

Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory
journal, March 2016

  • Vancoillie, Steven; Malmqvist, Per Åke; Veryazov, Valera
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 4
  • DOI: 10.1021/acs.jctc.6b00034

New perspectives in multireference perturbation theory: the n-electron valence state approach
journal, December 2006

  • Angeli, Celestino; Pastore, Mariachiara; Cimiraglia, Renzo
  • Theoretical Chemistry Accounts, Vol. 117, Issue 5-6
  • DOI: 10.1007/s00214-006-0207-0

An algebraic proof of generalized Wick theorem
journal, June 2010

  • Kong, Liguo; Nooijen, Marcel; Mukherjee, Debashis
  • The Journal of Chemical Physics, Vol. 132, Issue 23
  • DOI: 10.1063/1.3439395

Comparison of low-order multireference many-body perturbation theories
journal, April 2005

  • Chaudhuri, Rajat K.; Freed, Karl F.; Hose, Gabriel
  • The Journal of Chemical Physics, Vol. 122, Issue 13
  • DOI: 10.1063/1.1863912

In-medium similarity renormalization group for closed and open-shell nuclei
journal, December 2016

Ultraviolet Photoelectron Spectroscopy of the o -, m -, and p- Benzyne Negative Ions. Electron Affinities and Singlet−Triplet Splittings for o -, m -, and p -Benzyne
journal, June 1998

  • Wenthold, Paul G.; Squires, Robert R.; Lineberger, W. C.
  • Journal of the American Chemical Society, Vol. 120, Issue 21
  • DOI: 10.1021/ja9803355

In-Medium Similarity Renormalization Group for Nuclei
text, January 2010

A time-dependent formulation of multi-reference perturbation theory
text, January 2015

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    • DOI: 10.1063/1.5019793

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    • DOI: 10.1063/1.5097657

    Analytic gradients for the single-reference driven similarity renormalization group second-order perturbation theory
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    • Wang, Shuhe; Li, Chenyang; Evangelista, Francesco A.
    • The Journal of Chemical Physics, Vol. 151, Issue 4
    • DOI: 10.1063/1.5100175

    The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
    journal, January 2020

    • Baiardi, Alberto; Reiher, Markus
    • The Journal of Chemical Physics, Vol. 152, Issue 4
    • DOI: 10.1063/1.5129672

    Erratum: “Driven similarity renormalization group: Third-order multireference perturbation theory” [J. Chem. Phys. 146, 124132 (2017)]
    journal, February 2018

    • Li, Chenyang; Evangelista, Francesco A.
    • The Journal of Chemical Physics, Vol. 148, Issue 7
    • DOI: 10.1063/1.5023904

    Describing strong correlation with fractional-spin correction in density functional theory
    journal, September 2018

    • Su, Neil Qiang; Li, Chen; Yang, Weitao
    • Proceedings of the National Academy of Sciences, Vol. 115, Issue 39
    • DOI: 10.1073/pnas.1807095115
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